1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

C40H26 — CID 155641804

About 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 155641804) has the molecular formula C40H26 and a molecular weight of 532.81 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 155641804
• Molecular Formula: C40H26
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.37
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C40H26/c1-2-13-29(14-3-1)39-35-18-8-9-19-36(35)40(34-20-10-16-28-12-6-7-17-33(28)34)38-26-32(23-24-37(38)39)31-22-21-27-11-4-5-15-30(27)25-31/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: OYZGHVRCTFJRPJ-JDLHVYKBSA-N
• XLogP: 11.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 155641804) is 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The InChIKey is OYZGHVRCTFJRPJ-JDLHVYKBSA-N. The full InChI is InChI=1S/C40H26/c1-2-13-29(14-3-1)39-35-18-8-9-19-36(35)40(34-20-10-16-28-12-6-7-17-33(28)34)38-26-32(23-24-37(38)39)31-22-21-27-11-4-5-15-30(27)25-31/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 532.81 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 155641804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).